MolNFT v1 · #95937 · protein
Structure of plasmodium falciparum thioredoxin reductase-thioredoxin complex
4J57 · Thioredoxin reductase 2: “Structure of plasmodium falciparum thioredoxin reductase-thioredoxin complex”. X-ray diffraction, 1 ligand (FAD), 13 pockets (best druggability 0.85). MolNFT v1 #95937 on GenesisL1: 3D structure, binding…
- PDB
- 4J57
- Type
- protein
- Length
- 1,172 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioredoxin reductase 2; Thioredoxin
- EC
- 1.8.1.9
- UniProt
- P61076, Q7KQL8
- Ligands
- FAD
- Pockets
- 13 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Thioredoxin reductase 2 (EC 1.8.1.9) | protein | 483 | 34% helix, 27% strand | P61076 |
| E, F | Thioredoxin | protein | 103 | 37% helix, 27% strand | Q7KQL8 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 389 | 0.85 | 0.93 | 64 | empty |
| 2 | 884 | 0.80 | 0.83 | 111 | FAD |
| 3 | 871 | 0.79 | 0.82 | 107 | FAD |
| 4 | 1055 | 0.78 | 0.79 | 69 | empty |
| 5 | 1101 | 0.77 | 0.79 | 72 | GOL |
Interfaces
5 interfaces between chains.
- A–B · 3761 Ų buried · 50 hydrogen bonds · protein-protein
- B–F · 493 Ų buried · 6 hydrogen bonds · protein-protein
- A–E · 381 Ų buried · 1 hydrogen bond · protein-protein
- A–F · 154 Ų buried · 0 hydrogen bonds · protein-protein
- B–E · 149 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 4J57 · Structure of Plasmodium falciparum thioredoxin reductase-thioredoxin complex · the same entry in another collection · chain A against A, TM-score 1.00
- P61076 · AlphaFold monomer V2.0 prediction for thioredoxin reductase 2 (P61076) · a predicted model of the same protein · chain A against A, TM-score 1.00
- Q7KQL8 · AlphaFold monomer V2.0 prediction for thioredoxin (Q7KQL8) · a predicted model of the same protein · chain E against A, TM-score 0.98
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P61076
- Every structure of UniProt Q7KQL8
- Elsewhere: RCSB PDB 4J57 · PDBe 4J57 · UniProt P61076 · UniProt Q7KQL8
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